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[求助]
求助,bands.x 出现错误
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用QE练习计算石墨烯能带，最后提取数据时bands.x 出现这样错误怎么回事？ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine bands (1): reading bands namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% cat > pband.in << EOF &BAND prefix= 'graphene', outdir= './' filband='bands.dat' / EOF $BAND < pband.in > pband.out scf与band输入文件如下, 参照以前的一个帖子, cat > in.scf <<EOF &control calculation = 'scf' restart_mode = 'from_scratch' outdir = './' prefix = 'graphene' pseudo_dir = './' / &system ibrav = 4 celldm(1) = 4.65088, celldm(3)=4.0119 nat = 2 ntyp = 1 nbnd = 16 ecutwfc = 60 occupations = 'smearing' degauss = 0.01 smearing = 'gaussian' / &electrons conv_thr = 1.D-8 diagonalization = 'david' / ATOMIC_SPECIES C 12.0107 C.pz-vbc.UPF ATOMIC_POSITIONS {crystal} C 0.6666666667 0.3333333333 0.5 C 0.3333333333 0.6666666666 0.5 K_POINTS {automatic} 32 32 1 0 0 0 EOF bsub -I -q q_x86_share -n 24 $PW_COMMAND -in in.scf > scf.out cat > in.band <<EOF &control calculation = 'bands' restart_mode = 'from_scratch' outdir = './' prefix = 'graphene' pseudo_dir = './' / &system ibrav = 4 celldm(1) = 4.65088, celldm(3)=4.0119 nat = 2 ntyp = 1 nbnd = 16 ecutwfc = 60 occupations = 'smearing' degauss = 0.01 smearing = 'gaussian' / &electrons conv_thr = 1.D-8 diagonalization = 'david' / ATOMIC_SPECIES C 12.0107 C.pz-vbc.UPF ATOMIC_POSITIONS {crystal} C 0.6666666667 0.3333333333 0.5 C 0.3333333333 0.6666666666 0.5 K_POINTS {tpiba} 61 0.000000 0.000000 0.000000 1.00 0.025000 0.000000 0.000000 1.00 0.050000 0.000000 0.000000 1.00 0.075000 0.000000 0.000000 1.00 0.100000 0.000000 0.000000 1.00 0.125000 0.000000 0.000000 1.00 0.150000 0.000000 0.000000 1.00 0.175000 0.000000 0.000000 1.00 0.200000 0.000000 0.000000 1.00 0.225000 0.000000 0.000000 1.00 0.250000 0.000000 0.000000 1.00 0.275000 0.000000 0.000000 1.00 0.300000 0.000000 0.000000 1.00 0.325000 0.000000 0.000000 1.00 0.350000 0.000000 0.000000 1.00 0.375000 0.000000 0.000000 1.00 0.400000 0.000000 0.000000 1.00 0.425000 0.000000 0.000000 1.00 0.450000 0.000000 0.000000 1.00 0.475000 0.000000 0.000000 1.00 0.500000 0.000000 0.000000 1.00 0.491650 0.016650 0.000000 1.00 0.483300 0.033300 0.000000 1.00 0.474950 0.049950 0.000000 1.00 0.466600 0.066600 0.000000 1.00 0.458250 0.083250 0.000000 1.00 0.449900 0.099900 0.000000 1.00 0.441550 0.116550 0.000000 1.00 0.433200 0.133200 0.000000 1.00 0.424850 0.149850 0.000000 1.00 0.416500 0.166500 0.000000 1.00 0.408150 0.183150 0.000000 1.00 0.399800 0.199800 0.000000 1.00 0.391450 0.216450 0.000000 1.00 0.383100 0.233100 0.000000 1.00 0.374750 0.249750 0.000000 1.00 0.366400 0.266400 0.000000 1.00 0.358050 0.283050 0.000000 1.00 0.349700 0.299700 0.000000 1.00 0.341350 0.316350 0.000000 1.00 0.333000 0.333000 0.000000 1.00 0.316350 0.316350 0.000000 1.00 0.299700 0.299700 0.000000 1.00 0.283050 0.283050 0.000000 1.00 0.266400 0.266400 0.000000 1.00 0.249750 0.249750 0.000000 1.00 0.233100 0.233100 0.000000 1.00 0.216450 0.216450 0.000000 1.00 0.199800 0.199800 0.000000 1.00 0.183150 0.183150 0.000000 1.00 0.166500 0.166500 0.000000 1.00 0.149850 0.149850 0.000000 1.00 0.133200 0.133200 0.000000 1.00 0.116550 0.116550 0.000000 1.00 0.099900 0.099900 0.000000 1.00 0.083250 0.083250 0.000000 1.00 0.066600 0.066600 0.000000 1.00 0.049950 0.049950 0.000000 1.00 0.033300 0.033300 0.000000 1.00 0.016650 0.016650 0.000000 1.00 0.000000 0.000000 0.000000 1.00 EOF bsub -I -q q_x86_share -n 24 $PW_COMMAND -in in.band > band.out ### |
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